3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

C21H24N4O4S — CID 6889409

IUPAC3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)c(OC)cc1/C=N/n1c(-c2cccc(OC(C)C)c2)n[nH]c1=S
InChIInChI=1S/C21H24N4O4S/c1-13(2)29-16-8-6-7-14(9-16)20-23-24-21(30)25(20)22-12-15-10-18(27-4)19(28-5)11-17(15)26-3/h6-13H,1-5H3,(H,24,30)/b22-12+
InChIKeyFVBGIJDGJHQCBM-WSDLNYQXSA-N
MW428.51 g/mol
LogP4.30
Rot. Bonds8

About 3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione

3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (PubChem CID 6889409) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is 3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
PubChem CID6889409
Molecular FormulaC21H24N4O4S
Molecular Weight428.51 g/mol
Exact Mass428.15
IUPAC Name3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(OC)c(OC)cc1/C=N/n1c(-c2cccc(OC(C)C)c2)n[nH]c1=S
InChIInChI=1S/C21H24N4O4S/c1-13(2)29-16-8-6-7-14(9-16)20-23-24-21(30)25(20)22-12-15-10-18(27-4)19(28-5)11-17(15)26-3/h6-13H,1-5H3,(H,24,30)/b22-12+
InChIKeyFVBGIJDGJHQCBM-WSDLNYQXSA-N
XLogP4.30
TPSA82.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[(2-methoxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3697686
4-[(E)-benzylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6887871
4-[(E)-(2-bromophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889440
4-[3-(2-methoxyphenyl)prop-2-enylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3739189
4-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6869793
5-(diethylazaniumyl)-2-[(E)-[3-(3-propan-2-yloxyphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]iminomethyl]phenolate
CID 6860854
4-[(5-methylfuran-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 936976
4-[(3-methylthiophen-2-yl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 2034630
4-[(E)-(2-chloro-5-nitrophenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 6889713
3-(3-ethoxyphenyl)-4-[(E)-(2-methoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 6879441
4-[(Z)-(2-hydroxy-3-prop-2-enylphenyl)methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 136717943
4-[[4-(diethylamino)phenyl]methylideneamino]-3-(3-propan-2-yloxyphenyl)-1H-1,2,4-triazole-5-thione
CID 3802671

Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione (CID 6889409) is 3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is COc1cc(OC)c(OC)cc1/C=N/n1c(-c2cccc(OC(C)C)c2)n[nH]c1=S.
What is the InChIKey of 3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
The InChIKey is FVBGIJDGJHQCBM-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-13(2)29-16-8-6-7-14(9-16)20-23-24-21(30)25(20)22-12-15-10-18(27-4)19(28-5)11-17(15)26-3/h6-13H,1-5H3,(H,24,30)/b22-12+.
What are the key properties of 3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione?
3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione has a molecular weight of 428.51 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yloxyphenyl)-4-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6889409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).